1-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 206876
• Molecular Formular: C24H17ClN4O
• Molecular Mass: 412.87098
• Monoisotopic Mass: 412.10908886
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1cnccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2Cl)c2c(c1)c1ccccc1[nH]2)NCc1cccnc1
• InChI: InChI=1S/C24H17ClN4O/c25-19-9-3-1-8-17(19)22-23-18(16-7-2-4-10-20(16)28-23)12-21(29-22)24(30)27-14-15-6-5-11-26-13-15/h1-13,28H,14H2,(H,27,30)
• InChIKey: OQCHRRFAEAZIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164262786
• PubChem CID: 5576663

CALCULATED PROPERTIES

• Acid pKa: 12.230812
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4047728
• LogD (pH = 7.4): 4.4762816
• Log P: 4.477301
• Molar Refractivity: 116.9431 cm^3
• Polarizability: 48.43639 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds